2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone

C26H30FN5O2S — CID 25468103

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN([C@H](C)c2ccccc2)CC1
InChIInChI=1S/C26H30FN5O2S/c1-3-13-32-24(18-34-23-12-8-7-11-22(23)27)28-29-26(32)35-19-25(33)31-16-14-30(15-17-31)20(2)21-9-5-4-6-10-21/h3-12,20H,1,13-19H2,2H3/t20-/m1/s1
InChIKeyJDAAXFISILDNBG-HXUWFJFHSA-N
MW495.62 g/mol
LogP4.18
Rot. Bonds10

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone (PubChem CID 25468103) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
PubChem CID25468103
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN([C@H](C)c2ccccc2)CC1
InChIInChI=1S/C26H30FN5O2S/c1-3-13-32-24(18-34-23-12-8-7-11-22(23)27)28-29-26(32)35-19-25(33)31-16-14-30(15-17-31)20(2)21-9-5-4-6-10-21/h3-12,20H,1,13-19H2,2H3/t20-/m1/s1
InChIKeyJDAAXFISILDNBG-HXUWFJFHSA-N
XLogP4.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658
N-[1-[4-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24523610
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46674945
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495896
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867606
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 25473838
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305492
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784727
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418327

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone (CID 25468103) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone is C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN([C@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone?
The InChIKey is JDAAXFISILDNBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-3-13-32-24(18-34-23-12-8-7-11-22(23)27)28-29-26(32)35-19-25(33)31-16-14-30(15-17-31)20(2)21-9-5-4-6-10-21/h3-12,20H,1,13-19H2,2H3/t20-/m1/s1.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone?
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone has a molecular weight of 495.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25468103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).